2,3-dimethoxy-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzamide

C21H22N4O4 — CID 42143602

IUPAC2,3-dimethoxy-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzamide
SMILESCOc1cccc(C(=O)NCCCn2nc(-c3cccnc3)ccc2=O)c1OC
InChIInChI=1S/C21H22N4O4/c1-28-18-8-3-7-16(20(18)29-2)21(27)23-12-5-13-25-19(26)10-9-17(24-25)15-6-4-11-22-14-15/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,23,27)
InChIKeyOTIHRHREFMADSV-UHFFFAOYSA-N
MW394.43 g/mol
LogP2.14
Rot. Bonds8

About 2,3-dimethoxy-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzamide

2,3-dimethoxy-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzamide (PubChem CID 42143602) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2,3-dimethoxy-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name2,3-dimethoxy-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzamide
PubChem CID42143602
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2,3-dimethoxy-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzamide
SMILESCOc1cccc(C(=O)NCCCn2nc(-c3cccnc3)ccc2=O)c1OC
InChIInChI=1S/C21H22N4O4/c1-28-18-8-3-7-16(20(18)29-2)21(27)23-12-5-13-25-19(26)10-9-17(24-25)15-6-4-11-22-14-15/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,23,27)
InChIKeyOTIHRHREFMADSV-UHFFFAOYSA-N
XLogP2.14
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 30948423
2-methoxy-N-[2-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)ethyl]acetamide
CID 42142535
N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-2-phenoxybenzamide
CID 121033316
N-[3-(4-chloropyrazol-1-yl)propyl]-2,3-dimethoxybenzamide
CID 4777497
N-(3-iodopropyl)-2,3-dimethoxybenzamide
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N-(4-hydroxybutyl)-2,3-dimethoxybenzamide
CID 106843372
8-methoxy-2-oxo-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]chromene-3-carboxamide
CID 121033378
N-[3-(4,5-dichloro-3-methylpyrazol-1-yl)propyl]-2,3,4-trimethoxybenzamide
CID 19332159
N-(6-bromohexyl)-2,3-dimethoxybenzamide
CID 107847510
N-[3-(ethylamino)propyl]-2,3-dimethoxybenzamide
CID 43601624
2,3-dimethoxy-N-[3-(4-methylpiperidin-1-yl)propyl]benzamide
CID 35416174
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-2,3,4-trimethoxybenzamide
CID 91785507

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzamide?
The IUPAC name of 2,3-dimethoxy-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzamide (CID 42143602) is 2,3-dimethoxy-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzamide.
What is the SMILES notation for 2,3-dimethoxy-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzamide?
The canonical SMILES for 2,3-dimethoxy-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzamide is COc1cccc(C(=O)NCCCn2nc(-c3cccnc3)ccc2=O)c1OC.
What is the InChIKey of 2,3-dimethoxy-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzamide?
The InChIKey is OTIHRHREFMADSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-28-18-8-3-7-16(20(18)29-2)21(27)23-12-5-13-25-19(26)10-9-17(24-25)15-6-4-11-22-14-15/h3-4,6-11,14H,5,12-13H2,1-2H3,(H,23,27).
What are the key properties of 2,3-dimethoxy-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzamide?
2,3-dimethoxy-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzamide has a molecular weight of 394.43 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-N-[3-(6-oxo-3-pyridin-3-ylpyridazin-1-yl)propyl]benzamide is sourced from PubChem (CID 42143602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).